methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

C27H46N2O10 — CID 157390763

IUPACmethyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)[C@@]1(C)O.CCC[C@H]1C(=O)N[C@@](CO)(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C16H27NO5.C11H19NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14)/t10-,12+,15-,16-;7-,10-,11-/m00/s1
InChIKeyBLYYYVJGJPMMAQ-QGHFCDJQSA-N
MW558.67 g/mol
LogP0.50
Rot. Bonds7

About methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (PubChem CID 157390763) has the molecular formula C27H46N2O10 and a molecular weight of 558.67 g/mol. Its IUPAC name is methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
PubChem CID157390763
Molecular FormulaC27H46N2O10
Molecular Weight558.67 g/mol
Exact Mass558.32
IUPAC Namemethyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)[C@@]1(C)O.CCC[C@H]1C(=O)N[C@@](CO)(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C16H27NO5.C11H19NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14)/t10-,12+,15-,16-;7-,10-,11-/m00/s1
InChIKeyBLYYYVJGJPMMAQ-QGHFCDJQSA-N
XLogP0.50
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 158595016
CID 159156116
CID 159156116
(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-4,5-dimethyl-3-propylpyrrolidin-2-one;(3R,5S)-5-(hydroxymethyl)-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate;methyl (2S,4R)-2-(hydroxymethyl)-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 161844258
methane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2S,3R,4S)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 162122637
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (CID 157390763) is methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is CCC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)[C@@]1(C)O.CCC[C@H]1C(=O)N[C@@](CO)(C(=O)OC)[C@@]1(C)O.
What is the InChIKey of methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The InChIKey is BLYYYVJGJPMMAQ-QGHFCDJQSA-N. The full InChI is InChI=1S/C16H27NO5.C11H19NO5/c1-7-8-10-11(18)17-12(14(2,3)4)22-9-16(17,13(19)21-6)15(10,5)20;1-4-5-7-8(14)12-11(6-13,9(15)17-3)10(7,2)16/h10,12,20H,7-9H2,1-6H3;7,13,16H,4-6H2,1-3H3,(H,12,14)/t10-,12+,15-,16-;7-,10-,11-/m00/s1.
What are the key properties of methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate has a molecular weight of 558.67 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (2R,3S,4R)-3-hydroxy-2-(hydroxymethyl)-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 157390763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).